GENERAL INFO

Title: 000175267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1224.98140276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3671 -2.4462 -1.9798 6.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2446 -91.3645 -113.9263 4.1049 2.5998 -2.1120

JOB |

Energies

Energy Value Units
SCF Done: -1224.98140760 Eh
Zero-point correction 0.228269 Eh
Thermal correction to Energy 0.244941 Eh
Thermal correction to Enthalpy 0.245885 Eh
Thermal correction to Gibbs Free Energy 0.181306 Eh
Sum of electronic and zero-point Energies -1224.753139 Eh
Sum of electronic and thermal Energies -1224.736467 Eh
Sum of electronic and thermal Enthalpies -1224.735522 Eh
Sum of electronic and thermal Free Energies -1224.800102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3548 1.6385 -2.7124 6.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1006 -92.6592 -113.0896 3.0402 -4.3668 -4.4201

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